ergo
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A grid describing a radial grid for an atom with a specific charge. More...
Public Member Functions | |
RadialGrid (int charge_, RadialScheme *rs, int angMin, int angMax) | |
int | getCharge () const |
real | getRadius () const |
unsigned | getPointCount () const |
~RadialGrid () | |
Public Attributes | |
real * | rad |
Array of radial grid points. More... | |
real * | weights |
Array of the weights associated with the grid points. More... | |
int * | nAngular |
array of sizes of corresponding angular grids. More... | |
int | noOfRadPoints |
Protected Member Functions | |
void | setAngularFixed (int minAng, int maxAng) |
Private Attributes | |
int | charge |
A grid describing a radial grid for an atom with a specific charge.
RadialGrid::RadialGrid | ( | int | charge_, |
RadialScheme * | rs, | ||
int | angMin, | ||
int | angMax | ||
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References RadialScheme::generate(), RadialScheme::gridSize, nAngular, noOfRadPoints, rad, setAngularFixed(), and weights.
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inline |
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inline |
References charge.
Referenced by AtomicGrid::charge().
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inline |
Referenced by Stream::addAtom(), and AtomicGrid::getPointCount().
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inline |
Referenced by Stream::addAtom(), and AtomicGrid::radius().
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protected |
References BraggRadii, charge, ll_npoint(), ll_order(), nAngular, noOfRadPoints, and rad.
Referenced by RadialGrid().
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private |
Referenced by setAngularFixed().
int* RadialGrid::nAngular |
array of sizes of corresponding angular grids.
Referenced by RadialGrid(), Stream::saveAtomGridInBox(), and setAngularFixed().
int RadialGrid::noOfRadPoints |
Referenced by Stream::addAtom(), RadialGrid(), Stream::saveAtomGridInBox(), and setAngularFixed().
real* RadialGrid::rad |
Array of radial grid points.
Referenced by RadialGrid(), Stream::saveAtomGridInBox(), and setAngularFixed().
real* RadialGrid::weights |
Array of the weights associated with the grid points.
Referenced by RadialGrid(), and Stream::saveAtomGridInBox().